MMsINC Database Search


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MMsINC code: MMs00537327

Type: Neutral
Formula: C₂₁H₁₇BrN₂

SMILES:

Brc1ccc(\N=C\c2cc3c4c(n(c3cc2)CC)cccc4)cc1

InChI:

InChI=1/C21H17BrN2/c1-2-24-20-6-4-3-5-18(20)19-13-15(7-12-21(19)24)14-23-17-10-8-16(22)9-11-17/h3-14H,2H2,1H3/b23-14+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.9627 kcal/mol

Physical Properties
Molecular Weight: 377.285 g/mol	logS: -6.75781	SlogP: 6.5939	Reactive groups: 0

Topological Properties
Globularity: 0.0278832	Sterimol/B1: 2.03495	Sterimol/B2: 2.40915	Sterimol/B3: 4.1065
Sterimol/B4: 8.24985	Sterimol/L: 19.0375

Surface and Volume Properties
Accessible surface: 617.296	Positive charged surface: 301.333	Negative charged surface: 304.311	Volume: 340.5
Hydrophobic surface: 578.289	Hydrophilic surface: 39.007

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.